barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)

C36H28BaN6O12S2 — CID 136855926

IUPACbarium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
SMILESCCc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(S(=O)(=O)[O-])cc2ccccc12.CCc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(S(=O)(=O)[O-])cc2ccccc12.[Ba+2]
InChIInChI=1S/2C18H15N3O6S.Ba/c2*1-2-11-9-13(21(23)24)7-8-15(11)19-20-17-14-6-4-3-5-12(14)10-16(18(17)22)28(25,26)27;/h2*3-10,22H,2H2,1H3,(H,25,26,27);/q;;+2/p-2/b2*20-19+;
InChIKeyZSHTWTGSUKXXIC-FFRZOONGSA-L
MW938.11 g/mol
LogP8.29
Rot. Bonds10

About barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)

barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate) (PubChem CID 136855926) has the molecular formula C36H28BaN6O12S2 and a molecular weight of 938.11 g/mol. Its IUPAC name is barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
PubChem CID136855926
Molecular FormulaC36H28BaN6O12S2
Molecular Weight938.11 g/mol
Exact Mass938.03
IUPAC Namebarium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
SMILESCCc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(S(=O)(=O)[O-])cc2ccccc12.CCc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(S(=O)(=O)[O-])cc2ccccc12.[Ba+2]
InChIInChI=1S/2C18H15N3O6S.Ba/c2*1-2-11-9-13(21(23)24)7-8-15(11)19-20-17-14-6-4-3-5-12(14)10-16(18(17)22)28(25,26)27;/h2*3-10,22H,2H2,1H3,(H,25,26,27);/q;;+2/p-2/b2*20-19+;
InChIKeyZSHTWTGSUKXXIC-FFRZOONGSA-L
XLogP8.29
TPSA290.58 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.11
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(4-[[4-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855933
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
barium(2+);bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-2-sulfonate)
CID 136855882
calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855786
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)
CID 136855838

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate) (CID 136855926) is barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate) is CCc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(S(=O)(=O)[O-])cc2ccccc12.CCc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(S(=O)(=O)[O-])cc2ccccc12.[Ba+2].
What is the InChIKey of barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)?
The InChIKey is ZSHTWTGSUKXXIC-FFRZOONGSA-L. The full InChI is InChI=1S/2C18H15N3O6S.Ba/c2*1-2-11-9-13(21(23)24)7-8-15(11)19-20-17-14-6-4-3-5-12(14)10-16(18(17)22)28(25,26)27;/h2*3-10,22H,2H2,1H3,(H,25,26,27);/q;;+2/p-2/b2*20-19+;.
What are the key properties of barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)?
barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate) has a molecular weight of 938.11 g/mol, XLogP of 8.29, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate) is sourced from PubChem (CID 136855926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).